2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase编号: 19768
• 分子式: C19H14F3NO
• 平均质量: 329.3157696
• 单一同位素质量: 329.10274873
• SMILES: C(c1cc(c(Oc2ccc(c3ccccc3)cc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc(cc1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3NO/c20-19(21,22)15-8-11-18(17(23)12-15)24-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H,23H2
• InChIKey: SHPKCCVIJLYQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline
• 别名: 2-([1,1'-Biphenyl]-4-yloxy)-5-(trifluoromethyl)-aniline

登记号

• MDL号: MFCD01117584
• PubChem SID: 160983075
• PubChem CID: 16762934

理论计算性质

• Acid pKa: 19.854969
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1694655
• LogD (pH = 7.4): 5.169678
• Log P: 5.169681
• 摩尔折射率: 88.1091 cm^3
• 极化性: 33.632397 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false